Related papers: DensityTool: A post-processing tool for space- and…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Recent advancements in neutron and X-ray sources, instrumentation and data collection modes have significantly increased the experimental data size (which could easily contain 10$^{8}$ -- 10$^{10}$ data points), so that conventional…
The density matrix of a two-level system (spin, atom) is usually determined by measuring the three non-commuting components of the Pauli vector. This density matrix can also be obtained via the measurement data of two commuting variables,…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…
Intensity mapping surveys will provide access to a coarse view of the cosmic large-scale structure in unprecedented large volumes at high redshifts. Given the large fractions of the sky that can be efficiently scanned using emission from…
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and…
Estimating the density of states of systems with rugged free energy landscapes is a notoriously difficult task of the utmost importance in many areas of physics ranging from spin glasses to biopolymers. Density of states estimation has also…
Quantum state tomography serves as a key tool for identifying quantum states generated in quantum computers and simulators, typically involving local operations on individual particles or qubits to enable independent measurements. However,…
Detection of material inhomogeneities is an important task in magnetic imaging and plays a significant role in understanding physical processes. For example, in spintronics, the sample heterogeneity determines the onset of current-driven…
We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions…
There is a growing interest in reconstructing the density matrix of photoelectron wavepackets, in particular in complex systems where decoherence can be introduced either by a partial measurement of the system or through coupling with a…
In nonequilibrium statistical physics, quantifying the nearest (and higher-order) neighbors and free volumes of particles in many-body systems is crucial to elucidating the origin of macroscopic collective phenomena, such as glass/granular…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
This paper presents two approaches: the virtual element method (VEM) and the stabilization-free virtual element method (SFVEM) for analyzing thermomechanical behavior in electronic packaging structures with geometric multi-scale features.…
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…